16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one

C30H30Cl2F4N6O4 — CID 166036505

IUPAC16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one
SMILESC=CC(=O)N1CCN2c3c(c(OCC4CCCN4C)nc4c(=O)n(-c5c(N)c(Cl)cc(Cl)c5F)c(C(F)(F)F)cc34)OCCC2C1
InChIInChI=1S/C30H30Cl2F4N6O4/c1-3-21(43)40-8-9-41-15(13-40)6-10-45-27-25(41)17-11-20(30(34,35)36)42(26-22(33)18(31)12-19(32)23(26)37)29(44)24(17)38-28(27)46-14-16-5-4-7-39(16)2/h3,11-12,15-16H,1,4-10,13-14,37H2,2H3
InChIKeyIHPULFHKGUZEDX-UHFFFAOYSA-N
MW685.51 g/mol
LogP4.89
Rot. Bonds5

About 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one

16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one (PubChem CID 166036505) has the molecular formula C30H30Cl2F4N6O4 and a molecular weight of 685.51 g/mol. Its IUPAC name is 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one.

Molecular Properties

Compound Name16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one
PubChem CID166036505
Molecular FormulaC30H30Cl2F4N6O4
Molecular Weight685.51 g/mol
Exact Mass684.16
IUPAC Name16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one
SMILESC=CC(=O)N1CCN2c3c(c(OCC4CCCN4C)nc4c(=O)n(-c5c(N)c(Cl)cc(Cl)c5F)c(C(F)(F)F)cc34)OCCC2C1
InChIInChI=1S/C30H30Cl2F4N6O4/c1-3-21(43)40-8-9-41-15(13-40)6-10-45-27-25(41)17-11-20(30(34,35)36)42(26-22(33)18(31)12-19(32)23(26)37)29(44)24(17)38-28(27)46-14-16-5-4-7-39(16)2/h3,11-12,15-16H,1,4-10,13-14,37H2,2H3
InChIKeyIHPULFHKGUZEDX-UHFFFAOYSA-N
XLogP4.89
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile
CID 166036501
7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one;formic acid
CID 175810658
7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-methyl-4-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-8-one
CID 157447131
1-[4-[6-chloro-7-[6-ethyl-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 159167438
tert-butyl (7S)-16-(2-amino-3,5-dichloro-6-fluorophenyl)-13-(3,5-diethyl-4-pyridinyl)-17-methyl-12,15-dioxo-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14(19),17-triene-5-carboxylate
CID 170375288
1-[(3S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146389352
1-[7-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146642491
1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one
CID 175432413
8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[(1-methylpyrrolidin-2-yl)methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 162457682
8'-chloro-6'-fluoro-7'-(3-hydroxynaphthalen-1-yl)-3'-methyl-4'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-prop-2-enoylspiro[piperidine-4,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 162457687
1-[7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 146642232
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 177366437

Frequently Asked Questions

What is the IUPAC name of 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one?
The IUPAC name of 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one (CID 166036505) is 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one.
What is the SMILES notation for 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one?
The canonical SMILES for 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one is C=CC(=O)N1CCN2c3c(c(OCC4CCCN4C)nc4c(=O)n(-c5c(N)c(Cl)cc(Cl)c5F)c(C(F)(F)F)cc34)OCCC2C1.
What is the InChIKey of 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one?
The InChIKey is IHPULFHKGUZEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F4N6O4/c1-3-21(43)40-8-9-41-15(13-40)6-10-45-27-25(41)17-11-20(30(34,35)36)42(26-22(33)18(31)12-19(32)23(26)37)29(44)24(17)38-28(27)46-14-16-5-4-7-39(16)2/h3,11-12,15-16H,1,4-10,13-14,37H2,2H3.
What are the key properties of 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one?
16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one has a molecular weight of 685.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-amino-3,5-dichloro-6-fluorophenyl)-12-[(1-methylpyrrolidin-2-yl)methoxy]-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),12,14(19),17-tetraen-15-one is sourced from PubChem (CID 166036505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).